LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
#LAMMPS input script
#in.GD
#see README for details

###############################################################################
#initialize variables
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

#frequency for outputting info (timesteps)
variable        dump_rate       equal 50
variable        thermo_rate     equal 10

#equilibration time (timesteps)
variable        equil           equal 1000

#stabilization time (timesteps to reach steady-state)
variable        stabil          equal 1000

#data collection time (timesteps)
variable        run             equal 2000

#length of pipe
variable        L               equal 30

#width of pipe
variable        d               equal 20

#flux (mass/sigma*tau)
variable        J               equal 0.1

#simulation box dimensions
variable        Lx              equal 100
variable        Ly              equal 40

#bulk fluid density
variable        dens            equal 0.8

#lattice spacing for wall atoms
variable        aWall           equal 1.0 #1.7472

#timestep
variable        ts              equal 0.001

#temperature
variable        T               equal 2.0

#thermostat damping constant
variable        tdamp           equal ${ts}*100
variable        tdamp           equal 0.001*100

units           lj
dimension       2
atom_style      atomic


###############################################################################
#create box

#create lattice with the spacing aWall
variable        rhoWall         equal ${aWall}^(-2)
variable        rhoWall         equal 1^(-2)
lattice         sq ${rhoWall}
lattice         sq 1
Lattice spacing in x,y,z = 1 1 1

#modify input dimensions to be multiples of aWall
variable        L1 equal round($L/${aWall})*${aWall}
variable        L1 equal round(30/${aWall})*${aWall}
variable        L1 equal round(30/1)*${aWall}
variable        L1 equal round(30/1)*1
variable        d1 equal round($d/${aWall})*${aWall}
variable        d1 equal round(20/${aWall})*${aWall}
variable        d1 equal round(20/1)*${aWall}
variable        d1 equal round(20/1)*1
variable        Ly1 equal round(${Ly}/${aWall})*${aWall}
variable        Ly1 equal round(40/${aWall})*${aWall}
variable        Ly1 equal round(40/1)*${aWall}
variable        Ly1 equal round(40/1)*1
variable        Lx1 equal round(${Lx}/${aWall})*${aWall}
variable        Lx1 equal round(100/${aWall})*${aWall}
variable        Lx1 equal round(100/1)*${aWall}
variable        Lx1 equal round(100/1)*1

#create simulation box
variable        lx2 equal ${Lx1}/2
variable        lx2 equal 100/2
variable        ly2 equal ${Ly1}/2
variable        ly2 equal 40/2
region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
region          simbox block -50 ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
region          simbox block -50 50 -${ly2} ${ly2} -0.1 0.1 units box
region          simbox block -50 50 -20 ${ly2} -0.1 0.1 units box
region          simbox block -50 50 -20 20 -0.1 0.1 units box
create_box      2 simbox
Created orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
  1 by 1 by 1 MPI processor grid

#####################################################################
#set up potential

mass            1 1.0           #fluid atoms
mass            2 1.0           #wall atoms

pair_style      lj/cut 2.5
pair_modify     shift yes
pair_coeff      1 1 1.0 1.0 2.5
pair_coeff      1 2 1.0 1.0 1.12246
pair_coeff      2 2 0.0 0.0

neigh_modify  exclude type 2 2

timestep        ${ts}
timestep        0.001

#####################################################################
#create atoms

#create wall atoms everywhere
create_atoms    2 box
Created 4000 atoms
  using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
  create_atoms CPU = 0.002 seconds

#define region which is "walled off"
variable        dhalf equal ${d1}/2
variable        dhalf equal 20/2
variable        Lhalf equal ${L1}/2
variable        Lhalf equal 30/2
region          walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
region          walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
region          walltop block -15 15 ${dhalf} EDGE -0.1 0.1                 units box
region          walltop block -15 15 10 EDGE -0.1 0.1                 units box
region          wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
region          wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
region          wallbot block -15 15 EDGE -${dhalf} -0.1 0.1                 units box
region          wallbot block -15 15 EDGE -10 -0.1 0.1                 units box
region          outsidewall union 2 walltop wallbot side out

#remove wall atoms outside wall region
group           outside region outsidewall
3349 atoms in group outside
delete_atoms    group outside
Deleted 3349 atoms, new total = 651

#remove wall atoms that aren't on edge of wall region
variable        x1 equal ${Lhalf}-${aWall}
variable        x1 equal 15-${aWall}
variable        x1 equal 15-1
variable        y1 equal ${dhalf}+${aWall}
variable        y1 equal 10+${aWall}
variable        y1 equal 10+1
region          insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
region          insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
region          insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
region          insideTop block -14 14 11 EDGE -0.1 0.1 units box
region          insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
region          insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
region          insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
region          insideBot block -14 14 EDGE -11 -0.1 0.1 units box
region          insideWall union 2 insideTop insideBot
group           insideWall region insideWall
551 atoms in group insideWall
delete_atoms    group insideWall
Deleted 551 atoms, new total = 100

#define new lattice, to give correct fluid density
#y lattice const must be a multiple of aWall
variable        atrue equal ${dens}^(-1/2)
variable        atrue equal 0.8^(-1/2)
variable        ay equal round(${atrue}/${aWall})*${aWall}
variable        ay equal round(1.11803398874989/${aWall})*${aWall}
variable        ay equal round(1.11803398874989/1)*${aWall}
variable        ay equal round(1.11803398874989/1)*1

#choose x lattice const to give correct density
variable        ax equal (${ay}*${dens})^(-1)
variable        ax equal (1*${dens})^(-1)
variable        ax equal (1*0.8)^(-1)

#change Lx to be multiple of ax
variable        Lx1 equal round(${Lx}/${ax})*${ax}
variable        Lx1 equal round(100/${ax})*${ax}
variable        Lx1 equal round(100/1.25)*${ax}
variable        Lx1 equal round(100/1.25)*1.25
variable        lx2 equal ${Lx1}/2
variable        lx2 equal 100/2
change_box      all x final -${lx2} ${lx2} units box
change_box      all x final -50 ${lx2} units box
change_box      all x final -50 50 units box
Changing box ...
  orthogonal box = (-50 -20 -0.1) to (50 20 0.1)

#define new lattice
lattice         custom ${dens}                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
lattice         custom 0.8                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
Lattice spacing in x,y,z = 1.25 1 1

#fill in rest of box with bulk particles
variable        delta equal 0.001
variable        Ldelt equal ${Lhalf}+${delta}
variable        Ldelt equal 15+${delta}
variable        Ldelt equal 15+0.001
variable        dDelt equal ${dhalf}-${delta}
variable        dDelt equal 10-${delta}
variable        dDelt equal 10-0.001
region          left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
region          left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
region          right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
region          right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
region          pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
region          pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
region          pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1                 units box
region          pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1                 units box
region          pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1                 units box

region          bulk union 3 left pipe right
create_atoms    1 region bulk
Created 2675 atoms
  using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
  create_atoms CPU = 0.002 seconds

group           bulk type 1
2675 atoms in group bulk
group           wall type 2
100 atoms in group wall

#remove atoms that are too close to wall
delete_atoms    overlap 0.9 bulk wall
System init for delete_atoms ...
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 72 29 1
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) command delete_atoms, occasional
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/2d
      bin: standard
  (2) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d
      bin: standard
Deleted 0 atoms, new total = 2775

neighbor        0.3 bin
neigh_modify    delay 0 every 1 check yes
neigh_modify    exclude group wall wall

velocity        bulk create $T 78915 dist gaussian rot yes mom yes loop geom
velocity        bulk create 2 78915 dist gaussian rot yes mom yes loop geom

#####################################################################
#set up PUT
#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172

#average number of particles per box, Evans and Morriss used 2.0
variable        NperBox equal 8.0

#calculate box sizes
variable        boxSide equal sqrt(${NperBox}/${dens})
variable        boxSide equal sqrt(8/${dens})
variable        boxSide equal sqrt(8/0.8)
variable        nX equal round(lx/${boxSide})
variable        nX equal round(lx/3.16227766016838)
variable        nY equal round(ly/${boxSide})
variable        nY equal round(ly/3.16227766016838)
variable        dX equal lx/${nX}
variable        dX equal lx/32
variable        dY equal ly/${nY}
variable        dY equal ly/13

#temperature of fluid (excluding wall)
compute         myT bulk temp

#profile-unbiased temperature of fluid
compute         myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
compute         myTp bulk temp/profile 1 1 0 xy 32 ${nY}
compute         myTp bulk temp/profile 1 1 0 xy 32 13

#thermo setup
thermo          ${thermo_rate}
thermo          10
thermo_style    custom step c_myT c_myTp etotal press

#dump initial configuration
# dump            55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
# dump            56 wall custom 1 wall.init.lammpstrj id type x y z
# dump_modify     55 sort id
# dump_modify     56 sort id
run             0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 72 29 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes
   Step         c_myT          c_myTp         TotEng         Press     
         0   2              2.054601       0.77892922     7.3417096    
Loop time of 6.85e-07 on 1 procs for 0 steps with 2775 atoms

146.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 6.85e-07   |            |       |100.00

Nlocal:           2775 ave        2775 max        2775 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            510 ave         510 max         510 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          26406 ave       26406 max       26406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 26406
Ave neighs/atom = 9.5156757
Neighbor list builds = 0
Dangerous builds = 0
# undump          55
# undump          56

#####################################################################
#equilibrate without GD

fix             nvt bulk nvt temp $T $T ${tdamp}
fix             nvt bulk nvt temp 2 $T ${tdamp}
fix             nvt bulk nvt temp 2 2 ${tdamp}
fix             nvt bulk nvt temp 2 2 0.1
fix_modify      nvt temp myTp
WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1391)
fix             2 bulk enforce2d

run             ${equil}
run             1000
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
   Step         c_myT          c_myTp         TotEng         Press     
         0   2              2.054601       0.77892922     7.3417096    
        10   1.9173668      1.9381538      0.77877698     7.6702283    
        20   1.7033651      1.6967466      0.7798044      8.5615039    
        30   1.5026644      1.4718046      0.78461914     9.4308883    
        40   1.4881235      1.4586031      0.79494919     9.6135307    
        50   1.6193439      1.6144665      0.81119835     9.2594114    
        60   1.7405127      1.7576881      0.82966956     8.9525458    
        70   1.7758506      1.7999706      0.84538866     8.9719793    
        80   1.7574736      1.7806782      0.85780732     9.1938511    
        90   1.7492232      1.7720284      0.86895259     9.3714617    
       100   1.7800292      1.807315       0.88044504     9.3874107    
       110   1.8442295      1.878681       0.89278276     9.2585436    
       120   1.9193695      1.9667163      0.90556381     9.0683654    
       130   1.9885753      2.0478097      0.91782871     8.8815507    
       140   2.04662        2.1105827      0.92850319     8.718882     
       150   2.0957046      2.1672706      0.93677238     8.5718869    
       160   2.144595       2.2210801      0.94188484     8.4089161    
       170   2.1802133      2.2626399      0.9429713      8.2775682    
       180   2.1868284      2.2696504      0.93931537     8.2321283    
       190   2.1838369      2.2706873      0.93069783     8.1970105    
       200   2.1943436      2.2865542      0.91717737     8.0854148    
       210   2.2029439      2.2912731      0.89906796     7.9589187    
       220   2.1891494      2.2768232      0.87764254     7.9016509    
       230   2.1677848      2.2493747      0.85497463     7.8690125    
       240   2.156695       2.2377486      0.83255207     7.8020978    
       250   2.142758       2.2237662      0.81090722     7.7510242    
       260   2.1177881      2.1967699      0.79016944     7.7477503    
       270   2.0862408      2.1669583      0.77040874     7.7740216    
       280   2.0676515      2.1446262      0.75157955     7.7544068    
       290   2.0645498      2.1425534      0.73343008     7.6746729    
       300   2.0563664      2.1358776      0.71562279     7.6114783    
       310   2.0390115      2.1198472      0.69809211     7.581719     
       320   2.0209035      2.1063385      0.68093855     7.5540946    
       330   2.012488       2.1037583      0.66418283     7.4896097    
       340   2.0166095      2.1094212      0.64762479     7.3779677    
       350   2.0172861      2.1072653      0.63109595     7.2807114    
       360   2.0065768      2.0803788      0.6147802      7.2283814    
       370   1.9970858      2.0639903      0.59905362     7.1747592    
       380   1.9925189      2.056563       0.58395055     7.103506     
       390   1.9935388      2.0546596      0.56945318     7.010305     
       400   2.0020199      2.0632095      0.55532013     6.8883647    
       410   2.009157       2.0732883      0.54128082     6.771521     
       420   2.0081687      2.0785184      0.52711525     6.6868076    
       430   1.9990498      2.0705469      0.51283203     6.6343482    
       440   1.9891528      2.0586814      0.4986104      6.5888679    
       450   1.9829175      2.0465778      0.4846738      6.5332233    
       460   1.9745599      2.031067       0.4711878      6.4903915    
       470   1.9581101      2.006674       0.45837961     6.4836654    
       480   1.9367964      1.9732882      0.44656667     6.501731     
       490   1.9258333      1.9561395      0.43605676     6.4879447    
       500   1.9287         1.9571319      0.42678362     6.4296036    
       510   1.9274696      1.9569118      0.41856553     6.3949919    
       520   1.9100149      1.9392424      0.41134511     6.4307452    
       530   1.8827127      1.9059412      0.40536565     6.5126603    
       540   1.8660696      1.8912024      0.40096324     6.5610607    
       550   1.8701883      1.9043254      0.3982457      6.536251     
       560   1.8842923      1.9289528      0.39698123     6.4785367    
       570   1.8906147      1.9462124      0.39684504     6.4547374    
       580   1.8895472      1.9472747      0.39763233     6.4630103    
       590   1.895375       1.9551336      0.39926725     6.449517     
       600   1.9115711      1.9737109      0.40163655     6.3995241    
       610   1.92823        1.9851787      0.404506       6.3499339    
       620   1.9360678      1.9889572      0.40767569     6.3367514    
       630   1.9346853      1.9836719      0.41105958     6.3637995    
       640   1.9266095      1.9757908      0.41472954     6.4212842    
       650   1.9213863      1.9719496      0.41879537     6.4707692    
       660   1.922962       1.9702923      0.42332926     6.4949933    
       670   1.9238956      1.9707534      0.42836303     6.5212631    
       680   1.9212675      1.9740379      0.43388709     6.5608915    
       690   1.9210314      1.976311       0.43982007     6.5904702    
       700   1.928081       1.9868449      0.44610463     6.5915021    
       710   1.9428895      2.0044235      0.45257857     6.5616141    
       720   1.9554783      2.0176139      0.45898384     6.5367529    
       730   1.969838       2.0327907      0.46505662     6.5017635    
       740   1.9840204      2.0467126      0.47058703     6.4649226    
       750   1.9946633      2.0526929      0.47535832     6.4399342    
       760   2.0018048      2.0535606      0.47924291     6.4280737    
       770   1.9991703      2.0483426      0.48222842     6.4537535    
       780   1.9850797      2.0312444      0.48443072     6.5234271    
       790   1.9691589      2.0154006      0.4861158      6.5995894    
       800   1.9612641      2.0031407      0.48754831     6.6430968    
       810   1.9637155      2.0074142      0.48891261     6.6444644    
       820   1.9691691      2.0110229      0.49018604     6.6304512    
       830   1.9763962      2.0190998      0.49130448     6.6060594    
       840   1.9908278      2.0352615      0.49213189     6.5510683    
       850   2.0105715      2.0558403      0.49238435     6.4743276    
       860   2.0227982      2.0645732      0.49173076     6.4260863    
       870   2.015555       2.064081       0.48998228     6.4528588    
       880   1.9889672      2.0320831      0.48722022     6.5532269    
       890   1.9632172      2.0025881      0.48392295     6.6494723    
       900   1.9527429      1.9887196      0.48054642     6.6846937    
       910   1.9567815      1.9953408      0.47726539     6.6606541    
       920   1.9666996      2.0084955      0.47397593     6.6100666    
       930   1.9702885      2.014774       0.47048741     6.5805871    
       940   1.9661802      2.0116846      0.46671831     6.579539     
       950   1.9576953      1.9960728      0.46273983     6.5967841    
       960   1.9428073      1.9802284      0.45879028     6.6395002    
       970   1.9256011      1.9584581      0.45515059     6.6916425    
       980   1.913512       1.9478848      0.45214528     6.7233279    
       990   1.9174938      1.9449699      0.44994026     6.6943867    
      1000   1.9365527      1.9663901      0.44852349     6.6101761    
Loop time of 0.324261 on 1 procs for 1000 steps with 2775 atoms

Performance: 266452.077 tau/day, 3083.936 timesteps/s, 8.558 Matom-step/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.19361    | 0.19361    | 0.19361    |   0.0 | 59.71
Neigh   | 0.025544   | 0.025544   | 0.025544   |   0.0 |  7.88
Comm    | 0.0023292  | 0.0023292  | 0.0023292  |   0.0 |  0.72
Output  | 0.0046269  | 0.0046269  | 0.0046269  |   0.0 |  1.43
Modify  | 0.092779   | 0.092779   | 0.092779   |   0.0 | 28.61
Other   |            | 0.005374   |            |       |  1.66

Nlocal:           2775 ave        2775 max        2775 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            527 ave         527 max         527 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          24332 ave       24332 max       24332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 24332
Ave neighs/atom = 8.7682883
Neighbor list builds = 38
Dangerous builds = 0

#####################################################################
#initialize the COM velocity and run to achieve steady-state

#calculate velocity to add: V=J/rho_total
variable        Vadd            equal $J*lx*ly/count(bulk)
variable        Vadd            equal 0.1*lx*ly/count(bulk)

#first remove any COM velocity, then add back the streaming velocity
velocity        bulk zero linear
velocity        bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
velocity        bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no

fix             GD bulk flow/gauss 1 0 0 #energy yes
#fix_modify     GD energy yes

run             ${stabil}
run             1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- Gaussian dynamics package: doi:10.1021/acs.jpcb.6b09387

@Article{strong_water_2017,
title = {The Dynamics of Water in Porous Two-Dimensional Crystals},
volume = {121},
number = {1},
url = {https://doi.org/10.1021/acs.jpcb.6b09387},
doi = {10.1021/acs.jpcb.6b09387},
urldate = {2016-12-07},
journal = {J.~Phys.\ Chem.~B},
author = {Strong, Steven E. and Eaves, Joel D.},
year = {2017},
pages = {189--207}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
   Step         c_myT          c_myTp         TotEng         Press     
      1000   1.9477212      1.9663901      0.45928547     6.6176422    
      1010   1.9617328      1.9828061      0.45840963     6.555968     
      1020   1.9570976      1.9825696      0.45782895     6.5690613    
      1030   1.9356292      1.9690101      0.45753984     6.6493822    
      1040   1.9174914      1.9448868      0.4577768      6.7171474    
      1050   1.9202482      1.9432766      0.4588733      6.7039634    
      1060   1.9419998      1.9718217      0.46086407     6.617366     
      1070   1.9666048      1.996346       0.46339522     6.5207175    
      1080   1.9775489      2.0078489      0.46608862     6.4794239    
      1090   1.9725172      2.0005028      0.46876174     6.5044299    
      1100   1.9659582      1.9931537      0.47147394     6.5409107    
      1110   1.9670607      1.9965504      0.47432892     6.5527414    
      1120   1.9716302      1.9984924      0.47732198     6.5530022    
      1130   1.9752703      2.0057031      0.48043914     6.5579379    
      1140   1.976368       2.0061152      0.48358744     6.5719123    
      1150   1.9748014      2.0056689      0.48673155     6.5957896    
      1160   1.9729115      2.0036854      0.48986563     6.6200102    
      1170   1.9702742      2.0016461      0.49302426     6.6455948    
      1180   1.9680418      1.9978705      0.49625385     6.6697165    
      1190   1.9640159      1.9937501      0.49962311     6.7004634    
      1200   1.9616719      1.9932085      0.50320747     6.7253219    
      1210   1.9658831      1.9985624      0.50702861     6.7242078    
      1220   1.9790884      2.0132679      0.51100573     6.688483     
      1230   1.9946749      2.0324782      0.51491484     6.6422423    
      1240   2.0039182      2.0484588      0.5184382      6.6190292    
      1250   2.0033685      2.0545791      0.52130299     6.6322608    
      1260   1.9991533      2.0533011      0.52339221     6.6590872    
      1270   1.9969511      2.0571182      0.5246505      6.6789676    
      1280   1.9911353      2.0488281      0.52501304     6.7125634    
      1290   1.9712819      2.0209437      0.52460315     6.7967237    
      1300   1.9486195      1.9967749      0.5238106      6.886265     
      1310   1.951612       2.0051749      0.52294383     6.8723332    
      1320   1.9800953      2.0397207      0.52186525     6.7537937    
      1330   2.0084961      2.0723584      0.52001894     6.6279995    
      1340   2.021654       2.085105       0.51675149     6.554461     
      1350   2.0193685      2.0672662      0.5117514      6.5349176    
      1360   2.0084017      2.0471065      0.50518646     6.5453141    
      1370   1.994978       2.030683       0.49737164     6.5627932    
      1380   1.9781978      2.0044236      0.48871071     6.5903683    
      1390   1.9572368      1.9833426      0.47978207     6.6326472    
      1400   1.9400481      1.956474       0.47117436     6.6600696    
      1410   1.9380218      1.9552501      0.46336325     6.6314231    
      1420   1.9494747      1.9681145      0.45642218     6.5527615    
      1430   1.9610978      1.9824506      0.4501938      6.4763851    
      1440   1.9639503      1.9890985      0.44452289     6.4375535    
      1450   1.9560428      1.9821594      0.43936988     6.4453654    
      1460   1.9399344      1.9627639      0.43486138     6.488055     
      1470   1.9247229      1.9440629      0.43123378     6.5292381    
      1480   1.9213375      1.9369273      0.42866841     6.5271097    
      1490   1.9265729      1.9383637      0.42719968     6.4940959    
      1500   1.930987       1.9416689      0.4267225      6.4673585    
      1510   1.9303444      1.9418498      0.42714462     6.4648027    
      1520   1.9258423      1.940384       0.42844066     6.4834098    
      1530   1.9131202      1.9296653      0.4306338      6.5390881    
      1540   1.8990016      1.9101025      0.43386405     6.6052091    
      1550   1.9012878      1.9120047      0.43834036     6.6147792    
      1560   1.9153287      1.9388751      0.44404054     6.5851781    
      1570   1.9266928      1.9596147      0.45057056     6.5705776    
      1580   1.9358289      1.9745564      0.45744022     6.5674622    
      1590   1.9415248      1.9818707      0.46425451     6.5778534    
      1600   1.9466876      1.98498        0.47075833     6.5878483    
      1610   1.9557175      1.9930268      0.47674103     6.5777205    
      1620   1.9712902      2.0112337      0.48200984     6.5367922    
      1630   1.9900646      2.0303946      0.48631888     6.4790095    
      1640   1.9960901      2.039173       0.48947508     6.4661574    
      1650   1.9879046      2.0329046      0.49151173     6.504063     
      1660   1.9832967      2.0325843      0.49266284     6.5255647    
      1670   1.9875656      2.034783       0.49313513     6.5093662    
      1680   1.9967654      2.0492931      0.49299896     6.4699787    
      1690   2.0025957      2.0532539      0.49216931     6.4389613    
      1700   2.0022202      2.0424508      0.49070612     6.4276702    
      1710   2.0083188      2.0437945      0.48879489     6.3909243    
      1720   2.0178792      2.0439212      0.48646135     6.3411063    
      1730   2.0210944      2.0444299      0.48367905     6.3141106    
      1740   2.0170566      2.0337564      0.48044951     6.3158785    
      1750   2.0099049      2.0231598      0.47693196     6.3313851    
      1760   1.9990395      2.0132651      0.47329842     6.3631889    
      1770   1.9823237      1.9969291      0.46970233     6.4208124    
      1780   1.9640169      1.9798655      0.4663519      6.4879798    
      1790   1.9457657      1.9626633      0.46348315     6.557165     
      1800   1.9253222      1.9443136      0.46134123     6.6365286    
      1810   1.9123385      1.9339816      0.46011796     6.6879846    
      1820   1.9098744      1.9287702      0.45993599     6.7001355    
      1830   1.9096278      1.9220243      0.460898       6.7020982    
      1840   1.9223081      1.9378963      0.46303724     6.6558132    
      1850   1.9481113      1.9718786      0.46616351     6.5618175    
      1860   1.9704143      1.9931969      0.46987208     6.484088     
      1870   1.9864974      2.017655       0.47377416     6.4360445    
      1880   1.993165       2.0276398      0.47750238     6.4296162    
      1890   1.9852177      2.0249022      0.48088382     6.4843765    
      1900   1.9692398      2.0101062      0.4839255      6.5735477    
      1910   1.9516968      1.9893586      0.48689095     6.6692995    
      1920   1.9380452      1.9750949      0.49014596     6.7488323    
      1930   1.9323223      1.9719977      0.49399992     6.7947629    
      1940   1.9402144      1.9786701      0.49859677     6.7846787    
      1950   1.9589972      1.9956447      0.50392573     6.7291499    
      1960   1.979631       2.0201087      0.50984934     6.6648708    
      1970   2.0002749      2.0392081      0.51605302     6.6026647    
      1980   2.0143746      2.0524405      0.52221277     6.5687042    
      1990   2.0166553      2.0466885      0.5281276      6.5835144    
      2000   2.0130617      2.0424179      0.53381506     6.6234083    
Loop time of 0.33442 on 1 procs for 1000 steps with 2775 atoms

Performance: 258357.633 tau/day, 2990.250 timesteps/s, 8.298 Matom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.19616    | 0.19616    | 0.19616    |   0.0 | 58.66
Neigh   | 0.023799   | 0.023799   | 0.023799   |   0.0 |  7.12
Comm    | 0.0022819  | 0.0022819  | 0.0022819  |   0.0 |  0.68
Output  | 0.0046967  | 0.0046967  | 0.0046967  |   0.0 |  1.40
Modify  | 0.10212    | 0.10212    | 0.10212    |   0.0 | 30.54
Other   |            | 0.005366   |            |       |  1.60

Nlocal:           2775 ave        2775 max        2775 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            530 ave         530 max         530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          24370 ave       24370 max       24370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 24370
Ave neighs/atom = 8.781982
Neighbor list builds = 35
Dangerous builds = 0

#####################################################################
#collect data

#print the applied force and total flux to ensure conservation of Jx
variable        Fapp equal f_GD[1]
compute         vxBulk bulk reduce sum vx
compute         vyBulk bulk reduce sum vy
variable        invVol equal 1.0/(lx*ly)
variable        jx equal c_vxBulk*${invVol}
variable        jx equal c_vxBulk*0.00025
variable        jy equal c_vyBulk*${invVol}
variable        jy equal c_vyBulk*0.00025
variable        curr_step equal step
variable        p_Fapp format Fapp %.3f
variable        p_jx format jx %.5g
variable        p_jy format jy %.5g
fix             print_vCOM all print ${dump_rate}                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
fix             print_vCOM all print 50                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"

#compute IK1 pressure profile
#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
#use profile-unbiased temperature to remove the streaming velocity
#from the kinetic part of the pressure
compute         spa bulk stress/atom myTp

#for the pressure profile, use the same grid as the PUT
compute         chunkX bulk chunk/atom bin/1d x lower ${dX} units box
compute         chunkX bulk chunk/atom bin/1d x lower 3.125 units box

#output pressure profile and other profiles
#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
#V is the volume of a slice
fix             profiles bulk ave/chunk 1 1 ${dump_rate} chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
fix             profiles bulk ave/chunk 1 1 50 chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite

#compute velocity profile across the pipe with a finer grid
variable        dYnew equal ${dY}/10
variable        dYnew equal 3.07692307692308/10
compute         chunkY bulk chunk/atom bin/1d y center ${dYnew} units box                 region pipe
compute         chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box                 region pipe
fix             velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY                 vx file Vy_profile ave running overwrite
fix             velYprof bulk ave/chunk 1 1 50 chunkY                 vx file Vy_profile ave running overwrite

#full trajectory
# dump          7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
# dump_modify     7 sort id

run             ${run}
run             2000
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 5.175 | 5.175 | 5.175 Mbytes
   Step         c_myT          c_myTp         TotEng         Press     
      2000   2.0130617      2.0424179      0.53381506     6.6234083    
      2010   2.011712       2.0399428      0.53937165     6.6546944    
      2020   2.0177252      2.0516588      0.54483848     6.6575988    
      2030   2.0192267      2.054258       0.55012466     6.6761208    
      2040   2.0155308      2.0513866      0.55518707     6.7132509    
      2050   2.016831       2.0539288      0.56007247     6.7306192    
      2060   2.0213378      2.0690043      0.56479732     6.7330132    
      2070   2.0292987      2.0799825      0.56913353     6.7186216    
      2080   2.0342188      2.0900923      0.57283821     6.7098434    
      2090   2.0376411      2.096351       0.57566175     6.6998818    
      2100   2.053128       2.1238481      0.57727694     6.637431     
      2110   2.0783941      2.1609599      0.5768993      6.5304031    
      2120   2.0887269      2.1760645      0.57341638     6.4706853    
      2130   2.06944        2.1522354      0.5659988      6.5099284    
      2140   2.0380605      2.115767       0.55466476     6.5802578    
      2150   2.0195872      2.0868424      0.54025148     6.5885111    
      2160   2.0061251      2.069266       0.52417244     6.5682875    
      2170   1.992682       2.0526743      0.50812177     6.5470052    
      2180   1.9816004      2.0352692      0.49354583     6.5244099    
      2190   1.9688265      2.0226679      0.4811848      6.5185172    
      2200   1.9574266      2.000155       0.47107703     6.5176047    
      2210   1.9502736      1.9925522      0.46298224     6.5078398    
      2220   1.9475332      1.9936032      0.45641728     6.4850252    
      2230   1.9545128      2.0045053      0.45087489     6.4291405    
      2240   1.9627871      2.0112148      0.44588526     6.3715676    
      2250   1.9617694      2.0073769      0.44121477     6.3541518    
      2260   1.9579423      2.0079137      0.43675541     6.3542735    
      2270   1.9475845      1.998983       0.43243494     6.3854071    
      2280   1.9253275      1.9715083      0.42839782     6.464845     
      2290   1.8996763      1.9456257      0.42496367     6.5591177    
      2300   1.8823546      1.9240543      0.42247729     6.6211062    
      2310   1.8844318      1.9216768      0.42116372     6.6085376    
      2320   1.8965287      1.933936       0.42103218     6.5584198    
      2330   1.902103       1.9433708      0.421956       6.5350698    
      2340   1.9061826      1.950462       0.42378825     6.5228738    
      2350   1.9180306      1.961141       0.42644522     6.489172     
      2360   1.9296124      1.9748542      0.42981448     6.4628168    
      2370   1.9328566      1.9718181      0.43373762     6.4721746    
      2380   1.9360042      1.9769998      0.43819906     6.4840942    
      2390   1.9387073      1.9778749      0.44317927     6.49778      
      2400   1.9445619      1.9882647      0.4486142      6.4971899    
      2410   1.9553344      1.9997412      0.45435544     6.4749774    
      2420   1.9710783      2.0211926      0.46019236     6.4320181    
      2430   1.9903873      2.046553       0.46575694     6.3751343    
      2440   2.0041158      2.0721071      0.47060398     6.3415121    
      2450   2.0020392      2.0728953      0.47431806     6.3708096    
      2460   1.9839851      2.0568906      0.47681718     6.465129     
      2470   1.9566365      2.0258852      0.47838596     6.5966256    
      2480   1.929674       2.0032606      0.47952215     6.7260074    
      2490   1.9153613      1.990031       0.48061628     6.8035919    
      2500   1.9188373      1.9920514      0.4819225      6.8075788    
      2510   1.9371656      2.0138698      0.48343533     6.7492701    
      2520   1.9566481      2.0340995      0.48485699     6.6821181    
      2530   1.9636141      2.0389496      0.48583392     6.6581326    
      2540   1.9585172      2.0207113      0.48622314     6.6762792    
      2550   1.9516934      2.0024186      0.48621721     6.6980104    
      2560   1.9509543      1.9960852      0.48612286     6.6946311    
      2570   1.9601672      2.0072552      0.48602872     6.6528934    
      2580   1.973804       2.0230879      0.48576601     6.5942862    
      2590   1.9788378      2.034436       0.48505027     6.5689819    
      2600   1.9716493      2.0208578      0.48368043     6.5897554    
      2610   1.9618006      2.007098       0.48174365     6.6188626    
      2620   1.9631458      2.0075461      0.4793429      6.6026194    
      2630   1.9706918      2.0174955      0.47638698     6.5591053    
      2640   1.9759585      2.0213828      0.47264742     6.5198595    
      2650   1.9761708      2.0225139      0.46794373     6.4977306    
      2660   1.9611574      2.0083871      0.46221598     6.5299021    
      2670   1.9342882      1.9720247      0.45576624     6.6034695    
      2680   1.9142009      1.9520382      0.44913109     6.6474082    
      2690   1.9052096      1.9428107      0.4426988      6.645123     
      2700   1.902446       1.9459937      0.43672046     6.6152926    
      2710   1.9099036      1.9594727      0.43120889     6.5473804    
      2720   1.9180788      1.9767479      0.42599739     6.4792536    
      2730   1.9142892      1.9798275      0.42092791     6.4604982    
      2740   1.9019844      1.9674244      0.41601841     6.4795855    
      2750   1.8895632      1.958412       0.41144638     6.5037424    
      2760   1.8824401      1.9494985      0.40739848     6.5113925    
      2770   1.8852759      1.9525073      0.40398809     6.484535     
      2780   1.8998168      1.9664907      0.40114076     6.4159782    
      2790   1.9153937      1.9810349      0.39863439     6.346934     
      2800   1.9162707      1.9824285      0.39627973     6.3364828    
      2810   1.9087999      1.9666258      0.39408314     6.360755     
      2820   1.9073152      1.956153       0.39226387     6.3655719    
      2830   1.9091743      1.9493705      0.39098546     6.3595054    
      2840   1.9042021      1.9424118      0.39036698     6.381752     
      2850   1.8901401      1.9353495      0.39057524     6.4417859    
      2860   1.872943       1.915215       0.39190057     6.5158585    
      2870   1.8732626      1.9181551      0.39474702     6.5269257    
      2880   1.8931021      1.9396049      0.39938934     6.467715     
      2890   1.9217069      1.9733171      0.40581935     6.3811936    
      2900   1.9452213      1.9949806      0.41374968     6.3217226    
      2910   1.9591065      2.0105363      0.42280483     6.3087055    
      2920   1.9649158      2.0234068      0.43256139     6.3353204    
      2930   1.9647653      2.0265233      0.4425691      6.3902862    
      2940   1.9623876      2.0281154      0.45237409     6.4560778    
      2950   1.9591057      2.0276078      0.46164197     6.5239614    
      2960   1.9556907      2.0254377      0.47016674     6.5883236    
      2970   1.9524475      2.0203546      0.47782337     6.6457078    
      2980   1.9556442      2.0212175      0.48459527     6.6731473    
      2990   1.9663638      2.0285202      0.49047217     6.667322     
      3000   1.976263       2.0326354      0.49540098     6.6601492    
      3010   1.9734917      2.0251301      0.49938916     6.6970878    
      3020   1.955368       1.9974693      0.50265656     6.7865104    
      3030   1.9476644      1.9780945      0.50564273     6.8327176    
      3040   1.9584769      1.9887952      0.50867872     6.8046262    
      3050   1.9705616      2.0030557      0.51168699     6.7669575    
      3060   1.9766986      2.0112576      0.51444822     6.74919      
      3070   1.9766671      2.0076853      0.51685838     6.7523339    
      3080   1.9763383      2.0045916      0.51896849     6.7532253    
      3090   1.9855877      2.0260371      0.52081442     6.7160131    
      3100   2.0011042      2.042205       0.52215192     6.653598     
      3110   2.0039819      2.0511266      0.52275172     6.6355885    
      3120   1.9958773      2.0457899      0.52253307     6.6565817    
      3130   1.9933925      2.04521        0.52158082     6.6543706    
      3140   1.9936643      2.0477262      0.51996279     6.639564     
      3150   1.9921223      2.0455965      0.51768794     6.6291901    
      3160   1.9914788      2.0365842      0.51483187     6.6154874    
      3170   1.9922866      2.0422451      0.51144092     6.5976334    
      3180   1.9872806      2.0376593      0.50747923     6.6043774    
      3190   1.9708577      2.0198422      0.50308657     6.6551127    
      3200   1.9534272      1.9982319      0.49857904     6.7093718    
      3210   1.9423425      1.9876311      0.49429833     6.7370529    
      3220   1.941974       1.984738       0.49043179     6.7218879    
      3230   1.9456357      1.9916666      0.48697785     6.6917144    
      3240   1.9392412      1.9874858      0.48388805     6.7004046    
      3250   1.9312152      1.9814714      0.4812083      6.7175714    
      3260   1.9364393      1.9840125      0.47897357     6.6870787    
      3270   1.9490184      1.9871802      0.47715672     6.6308261    
      3280   1.9578901      1.9917218      0.47568803     6.589659     
      3290   1.9598612      1.9918098      0.47449561     6.5756965    
      3300   1.9538424      1.9845316      0.47357576     6.5931068    
      3310   1.944957       1.9676243      0.47302774     6.6211221    
      3320   1.9479975      1.9720828      0.47296613     6.6058089    
      3330   1.9569283      1.98719        0.47330356     6.5698601    
      3340   1.9558114      1.9861834      0.47383928     6.5729191    
      3350   1.9461606      1.9777192      0.47452365     6.6090135    
      3360   1.942095       1.9776297      0.47540879     6.6255417    
      3370   1.9482423      1.981145       0.47643851     6.6032207    
      3380   1.9564098      1.992645       0.47752314     6.5736007    
      3390   1.9607986      2.0006048      0.47852085     6.5587348    
      3400   1.9595637      2.0047228      0.47933656     6.5656692    
      3410   1.9628181      2.013785       0.47991082     6.5570579    
      3420   1.9698466      2.0200788      0.48018617     6.536373     
      3430   1.969877       2.0210764      0.48013786     6.543084     
      3440   1.96327        2.0103631      0.47979187     6.5761448    
      3450   1.9566516      1.9996494      0.47933398     6.6098616    
      3460   1.9511915      1.9976175      0.47891646     6.6401481    
      3470   1.9410601      1.9950284      0.47859124     6.6862584    
      3480   1.9307395      1.98193        0.47840998     6.7307929    
      3490   1.9206678      1.9678856      0.47853003     6.7702613    
      3500   1.9139405      1.955324       0.47914241     6.7934071    
      3510   1.9206383      1.957176       0.48041531     6.763312     
      3520   1.9449301      1.9816996      0.4823109      6.6651453    
      3530   1.9752924      2.0115126      0.48452681     6.5438659    
      3540   1.9951599      2.037759       0.48660439     6.463461     
      3550   2.00071        2.0413872      0.48813252     6.4405933    
      3560   1.9939017      2.0277566      0.48901382     6.4684771    
      3570   1.9766844      2.0031366      0.48946452     6.5392906    
      3580   1.9600495      1.9790718      0.48988281     6.6106541    
      3590   1.9522334      1.9727673      0.49062615     6.6517495    
      3600   1.9522007      1.9829458      0.49183552     6.6635632    
      3610   1.9614098      1.9992781      0.49340617     6.6407777    
      3620   1.9739926      2.0159629      0.49511752     6.6062456    
      3630   1.9726539      2.0152219      0.49675445     6.6254361    
      3640   1.9613098      2.0017247      0.49829011     6.6828523    
      3650   1.9577727      2.0000723      0.49991877     6.7111788    
      3660   1.9626403      2.0037309      0.50175296     6.7072182    
      3670   1.9603974      1.9937256      0.50383808     6.7277464    
      3680   1.9532611      1.9846903      0.50638428     6.766139     
      3690   1.9541656      1.9798331      0.50962883     6.7752527    
      3700   1.9656726      1.9951191      0.51377056     6.7462001    
      3710   1.9834474      2.0193011      0.5187681      6.6957856    
      3720   2.0017372      2.0396413      0.52433682     6.6470375    
      3730   2.0109702      2.0469463      0.53011728     6.6363717    
      3740   2.0096859      2.0458572      0.53588234     6.6682277    
      3750   2.0066189      2.0519843      0.54153099     6.7085484    
      3760   2.0096126      2.0561094      0.54689937     6.7250788    
      3770   2.0117777      2.0668795      0.55183559     6.7400961    
      3780   2.0154601      2.0763941      0.55607392     6.7423369    
      3790   2.0313954      2.0972106      0.55930714     6.6920109    
      3800   2.0496133      2.1176374      0.56110467     6.6271089    
      3810   2.0553084      2.1205041      0.56098738     6.6034667    
      3820   2.0478771      2.1131255      0.5587031      6.6239895    
      3830   2.0342107      2.0991257      0.55418078     6.6632309    
      3840   2.0142205      2.0767164      0.5475632      6.7196407    
      3850   1.9879527      2.0516847      0.53919956     6.7932756    
      3860   1.9593315      2.0232738      0.52966135     6.8686984    
      3870   1.9362884      1.9952027      0.51970091     6.9156688    
      3880   1.9292997      1.988308       0.50996281     6.8957697    
      3890   1.9372437      1.9978667      0.50073928     6.8160964    
      3900   1.949918       2.0107188      0.49208883     6.7186535    
      3910   1.9547594      2.0160936      0.48397839     6.6537347    
      3920   1.9543568      2.0191268      0.47640162     6.6136066    
      3930   1.9582199      2.020036       0.46933873     6.5629723    
      3940   1.9644632      2.0304626      0.4627222      6.5077173    
      3950   1.9645883      2.030183       0.45644411     6.4795254    
      3960   1.9546999      2.0197243      0.45050582     6.4943661    
      3970   1.9424307      2.0063453      0.44500624     6.5237706    
      3980   1.9281472      1.9910524      0.44010499     6.5640156    
      3990   1.9168821      1.976369       0.43594016     6.592621     
      4000   1.9150056      1.9752502      0.43256473     6.5855641    
Loop time of 0.696491 on 1 procs for 2000 steps with 2775 atoms

Performance: 248100.709 tau/day, 2871.536 timesteps/s, 7.969 Matom-step/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.39664    | 0.39664    | 0.39664    |   0.0 | 56.95
Neigh   | 0.051502   | 0.051502   | 0.051502   |   0.0 |  7.39
Comm    | 0.0047546  | 0.0047546  | 0.0047546  |   0.0 |  0.68
Output  | 0.0095092  | 0.0095092  | 0.0095092  |   0.0 |  1.37
Modify  | 0.22322    | 0.22322    | 0.22322    |   0.0 | 32.05
Other   |            | 0.01087    |            |       |  1.56

Nlocal:           2775 ave        2775 max        2775 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            512 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          24313 ave       24313 max       24313 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 24313
Ave neighs/atom = 8.7614414
Neighbor list builds = 75
Dangerous builds = 0
Total wall time: 0:00:01
